4,5,6,7-tetrachloro-2-(2-phenylethyl)isoindole-1,3-dione

C16H9Cl4NO2 — CID 10385642

IUPAC4,5,6,7-tetrachloro-2-(2-phenylethyl)isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1CCc1ccccc1
InChIInChI=1S/C16H9Cl4NO2/c17-11-9-10(12(18)14(20)13(11)19)16(23)21(15(9)22)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyOLHDFCBCGYRAKY-UHFFFAOYSA-N
MW389.07 g/mol
LogP5.14
Rot. Bonds3

About 4,5,6,7-tetrachloro-2-(2-phenylethyl)isoindole-1,3-dione

4,5,6,7-tetrachloro-2-(2-phenylethyl)isoindole-1,3-dione (PubChem CID 10385642) has the molecular formula C16H9Cl4NO2 and a molecular weight of 389.07 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-(2-phenylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-(2-phenylethyl)isoindole-1,3-dione
PubChem CID10385642
Molecular FormulaC16H9Cl4NO2
Molecular Weight389.07 g/mol
Exact Mass386.94
IUPAC Name4,5,6,7-tetrachloro-2-(2-phenylethyl)isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1CCc1ccccc1
InChIInChI=1S/C16H9Cl4NO2/c17-11-9-10(12(18)14(20)13(11)19)16(23)21(15(9)22)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyOLHDFCBCGYRAKY-UHFFFAOYSA-N
XLogP5.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.07
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-(2-phenylethyl)isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-(2-phenylethyl)isoindole-1,3-dione (CID 10385642) is 4,5,6,7-tetrachloro-2-(2-phenylethyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-(2-phenylethyl)isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-(2-phenylethyl)isoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1CCc1ccccc1.
What is the InChIKey of 4,5,6,7-tetrachloro-2-(2-phenylethyl)isoindole-1,3-dione?
The InChIKey is OLHDFCBCGYRAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl4NO2/c17-11-9-10(12(18)14(20)13(11)19)16(23)21(15(9)22)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 4,5,6,7-tetrachloro-2-(2-phenylethyl)isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-(2-phenylethyl)isoindole-1,3-dione has a molecular weight of 389.07 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-(2-phenylethyl)isoindole-1,3-dione is sourced from PubChem (CID 10385642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).